(5S)-5-{[benzyl({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 836526
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C25H29N3O3/c1-17-13-20(9-11-23(17)30-3)25-27-22(18(2)31-25)16-28(14-19-7-5-4-6-8-19)15-21-10-12-24(29)26-21/h4-9,11,13,21H,10,12,14-16H2,1-3H3,(H,26,29)/t21-/m0/s1
• InChIKey: JAWKDRYIONQXQF-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[benzyl({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{[benzyl({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-[(benzyl{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.123025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9218304
• LogD (pH = 7.4): 3.366347
• Log P: 3.5511935
• 摩尔折射率: 131.1153 cm^3
• 极化性: 47.11728 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.62
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7